CID 55398

85826-14-8

Structural Information

Molecular Formula
C29H38N6O6
SMILES
CCN(CC)C1=NC(=NC(=N1)OC2=CC=C(C=C2)C(=O)OCCN(C)C)OC3=CC=C(C=C3)C(=O)OCCN(C)C
InChI
InChI=1S/C29H38N6O6/c1-7-35(8-2)27-30-28(40-23-13-9-21(10-14-23)25(36)38-19-17-33(3)4)32-29(31-27)41-24-15-11-22(12-16-24)26(37)39-20-18-34(5)6/h9-16H,7-8,17-20H2,1-6H3
InChIKey
SHQSVQZAJMRLRX-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 4-[[4-(diethylamino)-6-[4-[2-(dimethylamino)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.2853 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.29258 237.4
[M+Na]+ 589.27452 238.3
[M-H]- 565.27802 246.1
[M+NH4]+ 584.31912 237.1
[M+K]+ 605.24846 238.8
[M+H-H2O]+ 549.28256 222.4
[M+HCOO]- 611.28350 257.5
[M+CH3COO]- 625.29915 270.2
[M+Na-2H]- 587.25997 236.4
[M]+ 566.28475 248.7
[M]- 566.28585 248.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.